Projects: Bandlücken, Bindungsenergien und Ladungstransfer in der Dichtefunktionaltheorie: Meta-Generalisierte Gradienten-Näherung und Selbstwechselwirkungskorrektur

Lebeda, Timo ; Kümmel, Stephan:
Meta-GGA that describes weak interactions in addition to bond energies and band gaps.
In: Physical Review B. Vol. 111 (2025) Issue 15 . - 155133.
DOI: https://doi.org/10.1103/PhysRevB.111.155133

Lebeda, Timo ; Aschebrock, Thilo ; Kümmel, Stephan:
Balancing the Contributions to the Gradient Expansion : Accurate Binding and Band Gaps with a Nonempirical Meta-GGA.
In: Physical Review Letters. Vol. 133 (2024) Issue 13 . - 136402.
DOI: https://doi.org/10.1103/PhysRevLett.133.136402

Brütting, Moritz ; Bahmann, Hilke ; Kümmel, Stephan:
Combining Local Range Separation and Local Hybrids : A Step in the Quest for Obtaining Good Energies and Eigenvalues from One Functional.
In: The Journal of Physical Chemistry A. Vol. 128 (2024) Issue 26 . - pp. 5212-5223.
DOI: https://doi.org/10.1021/acs.jpca.4c02787

Brütting, Moritz ; Bahmann, Hilke ; Kümmel, Stephan:
Predicting fundamental gaps accurately from density functional theory with non-empirical local range separation.
In: The Journal of Chemical Physics. Vol. 160 (2024) Issue 18 . - 181101.
DOI: https://doi.org/10.1063/5.0204379

Aschebrock, Thilo ; Lebeda, Timo ; Brütting, Moritz ; Richter, Rian ; Schelter, Ingo ; Kümmel, Stephan:
Exact exchange-like electric response from a meta-generalized gradient approximation : A semilocal realization of ultranonlocality.
In: The Journal of Chemical Physics. Vol. 159 (2023) Issue 23 . - 234107.
DOI: https://doi.org/10.1063/5.0173776

Richter, Rian ; Aschebrock, Thilo ; Schelter, Ingo ; Kümmel, Stephan:
Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory : Importance of the current density correction.
In: The Journal of Chemical Physics. Vol. 159 (2023) Issue 12 . - 124117.
DOI: https://doi.org/10.1063/5.0167972